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Title: Materials Data on PSeCl9 by Materials Project

Abstract

PCl4SeCl5 crystallizes in the orthorhombic Ima2 space group. The structure is zero-dimensional and consists of eight [pcl4]+1 molecules and four SeCl5 clusters. In each SeCl5 cluster, there are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded to six Cl1- atoms to form distorted corner-sharing SeCl6 octahedra. There are a spread of Se–Cl bond distances ranging from 2.24–2.93 Å. In the second Se4+ site, Se4+ is bonded to five Cl1- atoms to form corner-sharing SeCl5 square pyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Se–Cl bond distances ranging from 2.20–2.62 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Se4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometrymore » to one Se4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom.« less

Publication Date:
Other Number(s):
mp-662547
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; PSeCl9; Cl-P-Se
OSTI Identifier:
1281409
DOI:
https://doi.org/10.17188/1281409

Citation Formats

The Materials Project. Materials Data on PSeCl9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281409.
The Materials Project. Materials Data on PSeCl9 by Materials Project. United States. doi:https://doi.org/10.17188/1281409
The Materials Project. 2020. "Materials Data on PSeCl9 by Materials Project". United States. doi:https://doi.org/10.17188/1281409. https://www.osti.gov/servlets/purl/1281409. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1281409,
title = {Materials Data on PSeCl9 by Materials Project},
author = {The Materials Project},
abstractNote = {PCl4SeCl5 crystallizes in the orthorhombic Ima2 space group. The structure is zero-dimensional and consists of eight [pcl4]+1 molecules and four SeCl5 clusters. In each SeCl5 cluster, there are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded to six Cl1- atoms to form distorted corner-sharing SeCl6 octahedra. There are a spread of Se–Cl bond distances ranging from 2.24–2.93 Å. In the second Se4+ site, Se4+ is bonded to five Cl1- atoms to form corner-sharing SeCl5 square pyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Se–Cl bond distances ranging from 2.20–2.62 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Se4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom.},
doi = {10.17188/1281409},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}